DC Field | Value | Language |
---|---|---|
dc.contributor.author | Choi, JH | - |
dc.contributor.author | Kim, KS | - |
dc.contributor.author | Cho, JH | - |
dc.date.accessioned | 2015-06-25T02:21:54Z | - |
dc.date.available | 2015-06-25T02:21:54Z | - |
dc.date.created | 2010-09-22 | - |
dc.date.issued | 2009-12-28 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 2015-OAK-0000021679 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/10821 | - |
dc.description.abstract | The dissociative adsorption of an H-2 molecule on the Si(001) surface, which has been experimentally identified in terms of dissociation on one side of two adjacent Si dimers, is investigated by spin polarized density-functional calculations within the generalized-gradient approximation. In contrast to the prevailing nonmagnetic configuration of charge ordering, we propose a new ground state where the two single dangling bonds (DBs) created by H-2 dissociation are antiferromagnetically coupled with each other. Such a spin ordering is found to be energetically favored over the previously proposed charge ordering. In the latter configuration, the buckling of the two DBs amounts to a height difference (Delta h) of 0.63 A degrees, caused by a Jahn-Teller-like distortion, while in the former configuration, their buckling is almost suppressed to be Delta h=0.03 A degrees as a consequence of spin polarization. | - |
dc.description.statementofresponsibility | open | en_US |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.rights | BY_NC_ND | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.0/kr | en_US |
dc.title | Antiferromagnetic spin ordering in the dissociative adsorption of H-2 on Si(001): Density-functional calculations | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | en_US |
dc.identifier.doi | 10.1063/1.3276916 | - |
dc.author.google | Choi, JH | en_US |
dc.author.google | Kim, KS | en_US |
dc.author.google | Cho, JH | en_US |
dc.relation.volume | 131 | en_US |
dc.relation.issue | 24 | en_US |
dc.relation.startpage | 244704 | en_US |
dc.contributor.id | 10051563 | en_US |
dc.relation.journal | JOURNAL OF CHEMICAL PHYSICS | en_US |
dc.relation.index | SCI급, SCOPUS 등재논문 | en_US |
dc.relation.sci | SCI | en_US |
dc.collections.name | Journal Papers | en_US |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.131, no.24, pp.244704 | - |
dc.identifier.wosid | 000273217000054 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.number | 24 | - |
dc.citation.startPage | 244704 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 131 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-73649131954 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 2 | - |
dc.description.scptc | 2 | * |
dc.date.scptcdate | 2018-10-274 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | PI-BONDED DIMERS | - |
dc.subject.keywordPlus | MOLECULAR-HYDROGEN | - |
dc.subject.keywordPlus | DETAILED BALANCE | - |
dc.subject.keywordPlus | DESORPTION | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | KINETICS | - |
dc.subject.keywordPlus | SI(100) | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordAuthor | adsorption | - |
dc.subject.keywordAuthor | antiferromagnetic materials | - |
dc.subject.keywordAuthor | buckling | - |
dc.subject.keywordAuthor | dangling bonds | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | dissociation | - |
dc.subject.keywordAuthor | electronic density of states | - |
dc.subject.keywordAuthor | elemental semiconductors | - |
dc.subject.keywordAuthor | ground states | - |
dc.subject.keywordAuthor | hydrogen | - |
dc.subject.keywordAuthor | silicon | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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